3-benzyl-1-[(5S)-7-[(2-chloro-4-ethenylphenyl)methyl]-3,6-dioxo-5-phenyl-1,4,7-triazonan-1-yl]-1-propylurea

C32H36ClN5O3 — CID 118929443

IUPAC3-benzyl-1-[(5S)-7-[(2-chloro-4-ethenylphenyl)methyl]-3,6-dioxo-5-phenyl-1,4,7-triazonan-1-yl]-1-propylurea
SMILESC=Cc1ccc(CN2CCN(N(CCC)C(=O)NCc3ccccc3)CC(=O)N[C@@H](c3ccccc3)C2=O)c(Cl)c1
InChIInChI=1S/C32H36ClN5O3/c1-3-17-38(32(41)34-21-25-11-7-5-8-12-25)37-19-18-36(22-27-16-15-24(4-2)20-28(27)33)31(40)30(35-29(39)23-37)26-13-9-6-10-14-26/h4-16,20,30H,2-3,17-19,21-23H2,1H3,(H,34,41)(H,35,39)/t30-/m0/s1
InChIKeyLUEVWUMBGSNPPY-PMERELPUSA-N
MW574.13 g/mol
LogP5.02
Rot. Bonds9

About 3-benzyl-1-[(5S)-7-[(2-chloro-4-ethenylphenyl)methyl]-3,6-dioxo-5-phenyl-1,4,7-triazonan-1-yl]-1-propylurea

3-benzyl-1-[(5S)-7-[(2-chloro-4-ethenylphenyl)methyl]-3,6-dioxo-5-phenyl-1,4,7-triazonan-1-yl]-1-propylurea (PubChem CID 118929443) has the molecular formula C32H36ClN5O3 and a molecular weight of 574.13 g/mol. Its IUPAC name is 3-benzyl-1-[(5S)-7-[(2-chloro-4-ethenylphenyl)methyl]-3,6-dioxo-5-phenyl-1,4,7-triazonan-1-yl]-1-propylurea.

Molecular Properties

Compound Name3-benzyl-1-[(5S)-7-[(2-chloro-4-ethenylphenyl)methyl]-3,6-dioxo-5-phenyl-1,4,7-triazonan-1-yl]-1-propylurea
PubChem CID118929443
Molecular FormulaC32H36ClN5O3
Molecular Weight574.13 g/mol
Exact Mass573.25
IUPAC Name3-benzyl-1-[(5S)-7-[(2-chloro-4-ethenylphenyl)methyl]-3,6-dioxo-5-phenyl-1,4,7-triazonan-1-yl]-1-propylurea
SMILESC=Cc1ccc(CN2CCN(N(CCC)C(=O)NCc3ccccc3)CC(=O)N[C@@H](c3ccccc3)C2=O)c(Cl)c1
InChIInChI=1S/C32H36ClN5O3/c1-3-17-38(32(41)34-21-25-11-7-5-8-12-25)37-19-18-36(22-27-16-15-24(4-2)20-28(27)33)31(40)30(35-29(39)23-37)26-13-9-6-10-14-26/h4-16,20,30H,2-3,17-19,21-23H2,1H3,(H,34,41)(H,35,39)/t30-/m0/s1
InChIKeyLUEVWUMBGSNPPY-PMERELPUSA-N
XLogP5.02
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.13
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-1-[(5S)-7-[[4-chloro-3-(dimethylamino)phenyl]methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-1,4,7-triazonan-1-yl]-1-propylurea
CID 118929489
1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-phenyl-1,4,7-triazonan-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-enylurea
CID 118929628
1-[(5S,8aS)-7-[[2-[amino(methyl)amino]-3-ethenylphenyl]methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea
CID 89301227
1-benzyl-3-phenylpiperazine-2,5-dione
CID 20794522
1-[(5S,8aS)-7-[(4-fluorophenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea
CID 71132852
[4-[[(2S)-7-[(4-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]-4-(naphthalen-1-ylmethyl)-3,9-dioxo-1,4,7-triazonan-2-yl]methyl]phenyl] N,N-dimethylcarbamate
CID 118929687
1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-benzyl-3,6-dioxo-1,4,7-triazonan-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-methylurea
CID 118929450
1-[(5S,8aS)-7-(2,3-dihydro-1,3-benzothiazol-7-ylmethyl)-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea
CID 118929731
1-[(5S)-5-[(4-butan-2-ylphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-1,4,7-triazonan-1-yl]-1-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]urea
CID 118929408
1-[(5S,8aS)-7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea
CID 89302093
1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea
CID 89168530
benzyl N-[4-[[(2S)-7-[(4-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]-4-(naphthalen-1-ylmethyl)-3,9-dioxo-1,4,7-triazonan-2-yl]methyl]phenyl]carbamate
CID 118929409

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(5S)-7-[(2-chloro-4-ethenylphenyl)methyl]-3,6-dioxo-5-phenyl-1,4,7-triazonan-1-yl]-1-propylurea?
The IUPAC name of 3-benzyl-1-[(5S)-7-[(2-chloro-4-ethenylphenyl)methyl]-3,6-dioxo-5-phenyl-1,4,7-triazonan-1-yl]-1-propylurea (CID 118929443) is 3-benzyl-1-[(5S)-7-[(2-chloro-4-ethenylphenyl)methyl]-3,6-dioxo-5-phenyl-1,4,7-triazonan-1-yl]-1-propylurea.
What is the SMILES notation for 3-benzyl-1-[(5S)-7-[(2-chloro-4-ethenylphenyl)methyl]-3,6-dioxo-5-phenyl-1,4,7-triazonan-1-yl]-1-propylurea?
The canonical SMILES for 3-benzyl-1-[(5S)-7-[(2-chloro-4-ethenylphenyl)methyl]-3,6-dioxo-5-phenyl-1,4,7-triazonan-1-yl]-1-propylurea is C=Cc1ccc(CN2CCN(N(CCC)C(=O)NCc3ccccc3)CC(=O)N[C@@H](c3ccccc3)C2=O)c(Cl)c1.
What is the InChIKey of 3-benzyl-1-[(5S)-7-[(2-chloro-4-ethenylphenyl)methyl]-3,6-dioxo-5-phenyl-1,4,7-triazonan-1-yl]-1-propylurea?
The InChIKey is LUEVWUMBGSNPPY-PMERELPUSA-N. The full InChI is InChI=1S/C32H36ClN5O3/c1-3-17-38(32(41)34-21-25-11-7-5-8-12-25)37-19-18-36(22-27-16-15-24(4-2)20-28(27)33)31(40)30(35-29(39)23-37)26-13-9-6-10-14-26/h4-16,20,30H,2-3,17-19,21-23H2,1H3,(H,34,41)(H,35,39)/t30-/m0/s1.
What are the key properties of 3-benzyl-1-[(5S)-7-[(2-chloro-4-ethenylphenyl)methyl]-3,6-dioxo-5-phenyl-1,4,7-triazonan-1-yl]-1-propylurea?
3-benzyl-1-[(5S)-7-[(2-chloro-4-ethenylphenyl)methyl]-3,6-dioxo-5-phenyl-1,4,7-triazonan-1-yl]-1-propylurea has a molecular weight of 574.13 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(5S)-7-[(2-chloro-4-ethenylphenyl)methyl]-3,6-dioxo-5-phenyl-1,4,7-triazonan-1-yl]-1-propylurea is sourced from PubChem (CID 118929443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).